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Physics Procedia

The foundations of the defect-molecule model of the N–V center in diamond

Marcus W. Doherty, Faruque M. Hossain, Lloyd C. L. Hollenberg

Published Feb 1, 2010• 1 citation
Publisher

Abstract

The negatively charged nitrogen-vacancy center in diamond is highly suited to many quantum information processing applications. Although the center has been comprehensively observed experimentally, there still remains contention regarding some of the key aspects of the current theoretical model of the center. In this article, the explicit development of the defect-molecule model of the center and the implications of the accumulated ab initio results are discussed. The aspects of the model that require further ab initio investigation are clearly identified and a possible Hartree-Fock extension is motivated.

DOI
10.1016/j.phpro.2010.01.216

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The negatively charged nitrogen-vacancy center in diamond is highly suited to many quantum information processing applications. Although the center has been comprehensively observed experimentally, there still remains contention regarding some of the key aspects of the current theoretical model of the center. In this article, the explicit development of the defect-molecule model of the center and the implications of the accumulated ab initio results are discussed. The aspects of the model that require further ab initio investigation are clearly identified and a possible Hartree-Fock extension is motivated.
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The negatively charged nitrogen-vacancy defect (NV)−^-− in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the successful application of (NV)−^-−. In this Letter, we unambiguously identify the \emph{neutral} nitrogen-vacancy defect (NV0^00) by \emph{ab initio} supercell calculations. Our analysis shows that i) the spin state can be \emph{selectively} occupied optically, ii) the electron spin state can be manipulated by time-varying magnetic field, and iii) the spin state may be read out optically. Based on this NV0^00 is a new hope for realizing qubit in diamond \emph{without} the need of nitrogen donors.
The negatively charged nitrogen-vacancy defect $({\text{NV}}^{\ensuremath{-}})$ in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the successful application of ${\text{NV}}^{\ensuremath{-}}$. In this study, we identify the neutral nitrogen-vacancy defect (NV0)({\text{NV}}^{0})(NV0) by ab initio supercell calculations through the comparison of the measured and calculated hyperfine tensors of the 4A2{^{4}A}_{2}4A2​ excited state. Our analysis shows that (i) the spin state can be selectively occupied optically, (ii) the electron spin state can be manipulated by time-varying magnetic field, and (iii) the spin state may be read out optically. Based on this NV0{\text{NV}}^{0}NV0 is a hope for realizing qubit in diamond without the need of nitrogen donors. In addition, we propose that NV0{\text{NV}}^{0}NV0 may be more sensitive magnetometer than the ultrasensitive ${\text{NV}}^{\ensuremath{-}}$.
Nitrogen-vacancy center in diamond is a solid state defect qubit with favorable coherence time up to room temperature which could be harnessed in several quantum enhanced sensor and quantum communication applications, and has a potential in quantum simulation and computing. The quantum control largely depends on the intricate details about the electronic structure and states of the nitrogen-vacancy center, radiative and non-radiative rates between these states and the coupling of these states to external spins, electrical, magnetic and strain fields and temperature. In this review paper it is shown how first principles calculations contributed to understanding the properties of nitrogen-vacancy center, and will be briefly discussed the issues to be solved towards full \emph{ab initio} description of solid state defect qubits.
We present a procedure that makes use of group theory to analyze and predict the main properties of the negatively charged nitrogen-vacancy (NV) center in diamond. We focus on the relatively low temperature limit where both the spin–spin and spin–orbit effects are important to consider. We demonstrate that group theory may be used to clarify several aspects of the NV structure, such as ordering of the singlets in the ( e 2 ) electronic configuration and the spin–spin and spin–orbit interactions in the ( ae ) electronic configuration. We also discuss how the optical selection rules and the response of the center to electric field can be used for spin–photon entanglement schemes. Our general formalism is applicable to a broad class of local defects in solids. The present results have important implications for applications in quantum information science and nanomagnetometry.